3,3',5,5'-Tetrabromo-1,1'-biphenyl-2,2'-diol
[CAS# 21987-62-2]

Identification

• Name: 3,3',5,5'-Tetrabromo-1,1'-biphenyl-2,2'-diol
• Synonyms: 2,4-Dibromo-6-(3,5-Dibromo-2-Hydroxy-Phenyl)Phenol; (1,1'-Biphenyl)-2,2'-Diol, 3,3',5,5'-Tetrabromo-; 2,2'-Biphenyldiol, 3,3',5,5'-Tetrabromo-
• Molecular Formula: C₁₂H₆Br₄O₂
• Molecular Weight: 501.79
• CAS Registry Number: 21987-62-2
• SMILES: C1=C(Br)C=C(C(=C1C2=CC(=CC(=C2O)Br)Br)O)Br
• InChI: 1S/C12H6Br4O2/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4,17-18H
• InChIKey: TXODBIOSWNNKJM-UHFFFAOYSA-N

Properties

• Density: 2.32g/cm³ (Cal.)
• Melting point: 204-205°C (Expl.)
• Boiling point: 393.88°C at 760 mmHg (Cal.)
• Flash point: 192.012°C (Cal.)

References

• (1): Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents, J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370